CID 3039188

42477-75-8

Structural Information

Molecular Formula
C24H27ClN2O3
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C3CCCC(C3=O)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H27ClN2O3/c1-30-20-11-9-19(10-12-20)26-13-15-27(16-14-26)22-4-2-3-21(24(22)29)23(28)17-5-7-18(25)8-6-17/h5-12,21-22H,2-4,13-16H2,1H3
InChIKey
OCCUENHKSQWFFE-UHFFFAOYSA-N
Compound name
2-(4-chlorobenzoyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.17102 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17830 204.0
[M+Na]+ 449.16024 207.6
[M-H]- 425.16374 211.9
[M+NH4]+ 444.20484 210.6
[M+K]+ 465.13418 201.0
[M+H-H2O]+ 409.16828 191.5
[M+HCOO]- 471.16922 211.2
[M+CH3COO]- 485.18487 210.4
[M+Na-2H]- 447.14569 200.2
[M]+ 426.17047 199.9
[M]- 426.17157 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.